N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

C36H38N4O4 — CID 69328273

About N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 69328273) has the molecular formula C36H38N4O4 and a molecular weight of 590.72 g/mol. Its IUPAC name is N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• PubChem CID: 69328273
• Molecular Formula: C36H38N4O4
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.29
• IUPAC Name: N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• SMILES: CC(=O)CCCCCC(NC(=O)c1c(-c2ccccc2)noc1C)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
• InChI: InChI=1S/C36H38N4O4/c1-24(41)14-6-3-11-21-31(39-36(43)32-25(2)44-40-34(32)27-17-9-5-10-18-27)35(42)37-23-22-29-28-19-12-13-20-30(28)38-33(29)26-15-7-4-8-16-26/h4-5,7-10,12-13,15-20,31,38H,3,6,11,14,21-23H2,1-2H3,(H,37,42)(H,39,43)
• InChIKey: RAQOSZMXHFXWAH-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 117.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 69328273) is N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is CC(=O)CCCCCC(NC(=O)c1c(-c2ccccc2)noc1C)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12.

What is the InChIKey of N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?

The InChIKey is RAQOSZMXHFXWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O4/c1-24(41)14-6-3-11-21-31(39-36(43)32-25(2)44-40-34(32)27-17-9-5-10-18-27)35(42)37-23-22-29-28-19-12-13-20-30(28)38-33(29)26-15-7-4-8-16-26/h4-5,7-10,12-13,15-20,31,38H,3,6,11,14,21-23H2,1-2H3,(H,37,42)(H,39,43).

What are the key properties of N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?

N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 590.72 g/mol, XLogP of 6.80, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 69328273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).